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Entry
CA00737                                                            

Classification
Carotenoid Name
Cryptocapsin
IUPAC name (3'S,5'R)-3'-Hydroxy-beta,kappa-caroten-6'-one
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1
InChIKey
ITZNDVRDABSNRE-VUWSZMCHSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C
XLogP
11.977
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.306
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Capsicum annuum (Ref.447) - Land plant: red pepper
References
  • Ref.447 : Cholnoky, L.; Szabolcs, J., Acta Chimica Academiae Scientiarum Hungaricae¬†(1960),¬†22,¬†117-19., "Structure of the coloring matter of paprika".
  • CAS
    7044-42-0
    Links to other DB
    KNApSAcK: C00022984
    LipidBank: VCA0047
    MassBank: CA000037

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